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NCID-ZINC04803617

 MMsINC code: MMs02408073
Type: Neutral
Formula: C10H13N5O3S
SMILES:   S=C1NC(=Nc2n(cnc12)C1OC(CO)C(O)C1)N
InChI:   InChI=1/C10H13N5O3S/c11-10-13-8-7(9(19)14-10)12-3-15(8)6-1-4(17)5(2-16)18-6/h3-6,16-17H,1-2H2,(H3,11,13,14,19)/t4-,5-,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.312 g/mol  logS: -2.32325  SlogP: -1.1558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834484  Sterimol/B1: 3.28187  Sterimol/B2: 3.73986  Sterimol/B3: 3.76895
  Sterimol/B4: 6.00497  Sterimol/L: 13.8054 
 
 Surface and Volume Properties
  Accessible surface: 485.445  Positive charged surface: 328.976  Negative charged surface: 156.469  Volume: 237
  Hydrophobic surface: 179.176  Hydrophilic surface: 306.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.